[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium

C19H26NO3S+ — CID 7057173

IUPAC[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium
SMILESCCC[NH2+]C[C@H](O)COc1ccsc1C(=O)CCc1ccccc1
InChIInChI=1S/C19H25NO3S/c1-2-11-20-13-16(21)14-23-18-10-12-24-19(18)17(22)9-8-15-6-4-3-5-7-15/h3-7,10,12,16,20-21H,2,8-9,11,13-14H2,1H3/p+1/t16-/m0/s1
InChIKeyQRTLOSXXNXCUKQ-INIZCTEOSA-O
MW348.49 g/mol
LogP2.28
Rot. Bonds11

About [(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium

[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium (PubChem CID 7057173) has the molecular formula C19H26NO3S+ and a molecular weight of 348.49 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium
PubChem CID7057173
Molecular FormulaC19H26NO3S+
Molecular Weight348.49 g/mol
Exact Mass348.16
IUPAC Name[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium
SMILESCCC[NH2+]C[C@H](O)COc1ccsc1C(=O)CCc1ccccc1
InChIInChI=1S/C19H25NO3S/c1-2-11-20-13-16(21)14-23-18-10-12-24-19(18)17(22)9-8-15-6-4-3-5-7-15/h3-7,10,12,16,20-21H,2,8-9,11,13-14H2,1H3/p+1/t16-/m0/s1
InChIKeyQRTLOSXXNXCUKQ-INIZCTEOSA-O
XLogP2.28
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium?
The IUPAC name of [(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium (CID 7057173) is [(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium?
The canonical SMILES for [(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium is CCC[NH2+]C[C@H](O)COc1ccsc1C(=O)CCc1ccccc1.
What is the InChIKey of [(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium?
The InChIKey is QRTLOSXXNXCUKQ-INIZCTEOSA-O. The full InChI is InChI=1S/C19H25NO3S/c1-2-11-20-13-16(21)14-23-18-10-12-24-19(18)17(22)9-8-15-6-4-3-5-7-15/h3-7,10,12,16,20-21H,2,8-9,11,13-14H2,1H3/p+1/t16-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium?
[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium has a molecular weight of 348.49 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)thiophen-3-yl]oxypropyl]-propylazanium is sourced from PubChem (CID 7057173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).